ChemComp-6DB: octopine

Basic information

• Entry: Database: PDB chemical components / ID: 6DB
• Name: Name: octopine

Chemical information

Composition

Formula: C₉H₁₈N₄O₄ / Number of atoms: 35 / Formula weight: 246.264 / Formal charge: 0

Others

5itp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ITP

History

Create component	Mar 17, 2016
Initial release	Nov 30, 2016

• External links: UniChem / ChemSpider / Brenda / ChEBI / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C(NC(C(O)=O)CCCN\C(=N)N)C
• CACTVS 3.385: C[CH](N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.4: CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.4: [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O

InChI

• InChI 1.03: InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1

InChIKey

• InChI 1.03: IMXSCCDUAFEIOE-RITPCOANSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-[(1R)-1-carboxyethyl]-L-arginine
• OpenEye OEToolkits 2.0.4: (2~{S})-5-carbamimidamido-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid

PDB entries

Showing all 5 items

PDB-5ito:
Structure of the periplasmic binding protein M117N-NocT from A. tumefaciens in complex with octopine

PDB-5itp:
Structure of the periplasmic binding protein NocT from A.tumefaciens in complex with octopine

PDB-5org:
Structure of the periplasmic binding protein (PBP) OccJ from A. tumefaciens B6 in complex with octopine.

PDB-5ot8:
Structure of the periplasmic binding protein (PBP) NocT-G97S mutant from A. tumefaciens C58 in complex with octopine.

PDB-5vvi:
Crystal Structure of the Ligand Binding Domain of LysR-type Transcriptional Regulator, OccR from Agrobacterium tumefaciens in the Complex with Octopine